1-(4-cyano-4-methylpentyl)-3-propylpiperidine-3-carboxylic acid

C16H28N2O2 — CID 65254707

IUPAC1-(4-cyano-4-methylpentyl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(CCCC(C)(C)C#N)C1
InChIInChI=1S/C16H28N2O2/c1-4-7-16(14(19)20)9-6-11-18(13-16)10-5-8-15(2,3)12-17/h4-11,13H2,1-3H3,(H,19,20)
InChIKeyHQCFMFMCPVDCHZ-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.28
Rot. Bonds7

About 1-(4-cyano-4-methylpentyl)-3-propylpiperidine-3-carboxylic acid

1-(4-cyano-4-methylpentyl)-3-propylpiperidine-3-carboxylic acid (PubChem CID 65254707) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-(4-cyano-4-methylpentyl)-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-4-methylpentyl)-3-propylpiperidine-3-carboxylic acid
PubChem CID65254707
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name1-(4-cyano-4-methylpentyl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(CCCC(C)(C)C#N)C1
InChIInChI=1S/C16H28N2O2/c1-4-7-16(14(19)20)9-6-11-18(13-16)10-5-8-15(2,3)12-17/h4-11,13H2,1-3H3,(H,19,20)
InChIKeyHQCFMFMCPVDCHZ-UHFFFAOYSA-N
XLogP3.28
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-cyano-5-methylhexyl)-3-propylpyrrolidine-3-carboxylic acid
CID 106713211
3-propyl-1-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid
CID 63140519
1-(4-methylpentyl)-3-propylpiperidine-3-carboxylic acid
CID 83158038
1-(3-ethylsulfonylpropyl)-3-propylpiperidine-3-carboxylic acid
CID 65097732
1-(2-cyano-3,3,3-trifluoropropyl)-3-propylpiperidine-3-carboxylic acid
CID 103371544
3-ethyl-1-nonylpiperidine-3-carboxylic acid
CID 63137490
1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-propylpiperidine-3-carboxylic acid
CID 63141204
1-(5-cyano-5-methylhexyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984160
1-hept-6-enyl-3-propylpyrrolidine-3-carboxylic acid
CID 107007842
1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-3-propylpiperidine-3-carboxylic acid
CID 63140475
1-(4-methylsulfanylbutyl)-3-propylpyrrolidine-3-carboxylic acid
CID 103090450
1-(3-methoxypropyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63152515

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-4-methylpentyl)-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(4-cyano-4-methylpentyl)-3-propylpiperidine-3-carboxylic acid (CID 65254707) is 1-(4-cyano-4-methylpentyl)-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-4-methylpentyl)-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-cyano-4-methylpentyl)-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(CCCC(C)(C)C#N)C1.
What is the InChIKey of 1-(4-cyano-4-methylpentyl)-3-propylpiperidine-3-carboxylic acid?
The InChIKey is HQCFMFMCPVDCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-4-7-16(14(19)20)9-6-11-18(13-16)10-5-8-15(2,3)12-17/h4-11,13H2,1-3H3,(H,19,20).
What are the key properties of 1-(4-cyano-4-methylpentyl)-3-propylpiperidine-3-carboxylic acid?
1-(4-cyano-4-methylpentyl)-3-propylpiperidine-3-carboxylic acid has a molecular weight of 280.41 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-4-methylpentyl)-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 65254707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).